(1R,5R)-6-(cyclobutylmethyl)-3-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 514983
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H26N2O2/c1-13-17(7-8-22-13)18(21)20-11-15-5-6-16(12-20)19(10-15)9-14-3-2-4-14/h7-8,14-16H,2-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: IFKBAHLPPDOVPZ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(2-methyl-3-furoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.98202735
• LogD (pH = 7.4): 0.57637674
• Log P: 2.2533967
• 摩尔折射率: 87.0074 cm^3
• 极化性: 33.235237 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.86
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3